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. 2021 Apr 21;125(17):8993–9010. doi: 10.1021/acs.jpcc.0c11034

Table 3. Relaxations of the Interlayer Distance of the Top Two Layers Relative to the Bulk Interlayer Distance in %.

  Cu (%) Ag (%) Au (%) Pt (%)
exp. –1.0,118,119 −0.7120 –2.5,121 −0.5122 1.5123 1.1124
MS-PBEl24 –1.0 –0.4 1.0 1.0
MS-PBEl-rVV10 1.5 2.3 3.5 2.4
MS-B86bl24 –1.0 –0.5 1.0 1.0
MS-B86bl-rVV10 1.4 1.4 3.5 2.3
MS-RPBEl24 –1.6 –0.5 1.2 1.1
MS-RPBEl-rVV10 1.6 2.4 3.5 2.4
B86SRP68-DF214 –0.4 –0.1 1.3 1.2
PBEα57-DF213 –0.414 0.014 1.514 0.813
vdW-DF294 0.0 0.5 2.1 1.5